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ID: ALA3259981
Max Phase: Preclinical
Molecular Formula: C15H17NO
Molecular Weight: 227.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)/C=C/c1ccc2[nH]cc(CCO)c2c1
Standard InChI: InChI=1S/C15H17NO/c1-11(2)3-4-12-5-6-15-14(9-12)13(7-8-17)10-16-15/h3-6,9-10,16-17H,1,7-8H2,2H3/b4-3+
Standard InChI Key: BJEPNPZEOVTCFL-ONEGZZNKSA-N
Associated Targets(non-human)
Nocardia sp. 39 Activities
Staphylococcus aureus 210822 Activities
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Mycolicibacterium diernhoferi 48 Activities
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Micrococcus luteus 7463 Activities
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Paenibacillus polymyxa 51 Activities
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Pseudomonas aeruginosa 123386 Activities
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Chromobacterium violaceum 349 Activities
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Escherichia coli 133304 Activities
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Schizosaccharomyces pombe 495 Activities
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Rhodotorula glutinis 200 Activities
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Candida albicans 78123 Activities
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Wickerhamomyces anomalus 305 Activities
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Eremothecium coryli 20 Activities
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Saccharomyces cerevisiae 19171 Activities
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Pichia membranifaciens 35 Activities
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Mucor hiemalis 184 Activities
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Aspergillus clavatus 1299 Activities
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Amorphotheca resinae 75 Activities
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Debaryomyces hansenii 127 Activities
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L929 3802 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 227.31 | Molecular Weight (Monoisotopic): 227.1310 | AlogP: 3.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 36.02 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.77 | Np Likeness Score: 1.17 |
References
| 1. Jansen R, Mohr KI, Bernecker S, Stadler M, Müller R.. (2014) Indothiazinone, an indolyl thiazolyl ketone from a novel myxobacterium belonging to the Sorangiineae., 77 (4): [PMID:24697522] [10.1021/np500144t] |
Source
Source(1):